1-[C-(2-ethenylcyclohexa-1,5-dien-1-yl)-N-methylcarbonimidoyl]-5-methylpyridin-2-one

C16H18N2O — CID 142236911

IUPAC1-[C-(2-ethenylcyclohexa-1,5-dien-1-yl)-N-methylcarbonimidoyl]-5-methylpyridin-2-one
SMILESC=CC1=C(/C(=N\C)n2cc(C)ccc2=O)C=CCC1
InChIInChI=1S/C16H18N2O/c1-4-13-7-5-6-8-14(13)16(17-3)18-11-12(2)9-10-15(18)19/h4,6,8-11H,1,5,7H2,2-3H3/b17-16+
InChIKeyNHLBULAZNFYGGE-WUKNDPDISA-N
MW254.33 g/mol
LogP2.87
Rot. Bonds2

About 1-[C-(2-ethenylcyclohexa-1,5-dien-1-yl)-N-methylcarbonimidoyl]-5-methylpyridin-2-one

1-[C-(2-ethenylcyclohexa-1,5-dien-1-yl)-N-methylcarbonimidoyl]-5-methylpyridin-2-one (PubChem CID 142236911) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-[C-(2-ethenylcyclohexa-1,5-dien-1-yl)-N-methylcarbonimidoyl]-5-methylpyridin-2-one.

Molecular Properties

Compound Name1-[C-(2-ethenylcyclohexa-1,5-dien-1-yl)-N-methylcarbonimidoyl]-5-methylpyridin-2-one
PubChem CID142236911
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name1-[C-(2-ethenylcyclohexa-1,5-dien-1-yl)-N-methylcarbonimidoyl]-5-methylpyridin-2-one
SMILESC=CC1=C(/C(=N\C)n2cc(C)ccc2=O)C=CCC1
InChIInChI=1S/C16H18N2O/c1-4-13-7-5-6-8-14(13)16(17-3)18-11-12(2)9-10-15(18)19/h4,6,8-11H,1,5,7H2,2-3H3/b17-16+
InChIKeyNHLBULAZNFYGGE-WUKNDPDISA-N
XLogP2.87
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3,7-Dimethylpyrido[1,2-a]pyrimidin-4-one
CID 155812076
3-methyl-2-[(E)-oct-4-en-4-yl]pyrimidin-4-one
CID 102163879
(5Z)-1-[(2E)-2-ethenyl-4-fluoro-3-methylpenta-2,4-dienyl]-5-ethylidene-6-prop-1-en-2-yliminopyridin-2-one
CID 144169207
8-Ethyl-3-methylpyrido[1,2-a]pyrimidin-4-one
CID 155816742
9-Methyl-2-propyl-4H-pyrido[1,2-a]pyrimidin-4-one
CID 12339718
7,9-Dimethylpyrido[1,2-a]pyrimidin-4-one
CID 20347980
9-Ethylpyrido[1,2-a]pyrimidin-4-one
CID 20347986
7-Ethylpyrido[1,2-a]pyrimidin-4-one
CID 20348008
3,8-Dimethylpyrido[2,3-d]pyrimidine-2,7-dione
CID 57536235
2-Pentyl-9-prop-2-enylpyrido[1,2-a]pyrimidin-4-one
CID 70520307
2-Ethyl-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 89183279
(5E)-1-[(E)-hept-3-enyl]-2-methyl-5-[(2Z)-penta-2,4-dienylidene]-4H-pyrimidin-6-one
CID 129234840

Frequently Asked Questions

What is the IUPAC name of 1-[C-(2-ethenylcyclohexa-1,5-dien-1-yl)-N-methylcarbonimidoyl]-5-methylpyridin-2-one?
The IUPAC name of 1-[C-(2-ethenylcyclohexa-1,5-dien-1-yl)-N-methylcarbonimidoyl]-5-methylpyridin-2-one (CID 142236911) is 1-[C-(2-ethenylcyclohexa-1,5-dien-1-yl)-N-methylcarbonimidoyl]-5-methylpyridin-2-one.
What is the SMILES notation for 1-[C-(2-ethenylcyclohexa-1,5-dien-1-yl)-N-methylcarbonimidoyl]-5-methylpyridin-2-one?
The canonical SMILES for 1-[C-(2-ethenylcyclohexa-1,5-dien-1-yl)-N-methylcarbonimidoyl]-5-methylpyridin-2-one is C=CC1=C(/C(=N\C)n2cc(C)ccc2=O)C=CCC1.
What is the InChIKey of 1-[C-(2-ethenylcyclohexa-1,5-dien-1-yl)-N-methylcarbonimidoyl]-5-methylpyridin-2-one?
The InChIKey is NHLBULAZNFYGGE-WUKNDPDISA-N. The full InChI is InChI=1S/C16H18N2O/c1-4-13-7-5-6-8-14(13)16(17-3)18-11-12(2)9-10-15(18)19/h4,6,8-11H,1,5,7H2,2-3H3/b17-16+.
What are the key properties of 1-[C-(2-ethenylcyclohexa-1,5-dien-1-yl)-N-methylcarbonimidoyl]-5-methylpyridin-2-one?
1-[C-(2-ethenylcyclohexa-1,5-dien-1-yl)-N-methylcarbonimidoyl]-5-methylpyridin-2-one has a molecular weight of 254.33 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[C-(2-ethenylcyclohexa-1,5-dien-1-yl)-N-methylcarbonimidoyl]-5-methylpyridin-2-one is sourced from PubChem (CID 142236911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).